(4R)-2-amino-4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile

C25H21FN2O4 — CID 1084074

IUPAC(4R)-2-amino-4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile
SMILESCCOc1cc([C@H]2C(C#N)=C(N)Oc3cc(O)ccc32)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C25H21FN2O4/c1-2-30-23-11-16(5-10-21(23)31-14-15-3-6-17(26)7-4-15)24-19-9-8-18(29)12-22(19)32-25(28)20(24)13-27/h3-12,24,29H,2,14,28H2,1H3/t24-/m1/s1
InChIKeySVCZIMCBFFSULP-XMMPIXPASA-N
MW432.45 g/mol
LogP4.73
Rot. Bonds6

About (4R)-2-amino-4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile

(4R)-2-amino-4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile (PubChem CID 1084074) has the molecular formula C25H21FN2O4 and a molecular weight of 432.45 g/mol. Its IUPAC name is (4R)-2-amino-4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile
PubChem CID1084074
Molecular FormulaC25H21FN2O4
Molecular Weight432.45 g/mol
Exact Mass432.15
IUPAC Name(4R)-2-amino-4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile
SMILESCCOc1cc([C@H]2C(C#N)=C(N)Oc3cc(O)ccc32)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C25H21FN2O4/c1-2-30-23-11-16(5-10-21(23)31-14-15-3-6-17(26)7-4-15)24-19-9-8-18(29)12-22(19)32-25(28)20(24)13-27/h3-12,24,29H,2,14,28H2,1H3/t24-/m1/s1
InChIKeySVCZIMCBFFSULP-XMMPIXPASA-N
XLogP4.73
TPSA97.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-2-amino-4-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 126130624
2-amino-4-(4-ethoxy-3-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 4530505
(4S)-2-amino-4-(3-ethoxy-4-prop-2-enoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 126138517
[2-amino-3-cyano-4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-ethoxybenzoate
CID 19127804
(4R)-2-amino-4-[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 126150980
(4S)-2-amino-4-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 126137224
(4S)-2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 126143599
(4S)-2-amino-4-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 126154100
(4R)-2-amino-4-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 126133664
(4S)-2-amino-4-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 126133669
[2-amino-3-cyano-4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate
CID 19130064
(4S)-2-amino-4-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 126138687

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile?
The IUPAC name of (4R)-2-amino-4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile (CID 1084074) is (4R)-2-amino-4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile is CCOc1cc([C@H]2C(C#N)=C(N)Oc3cc(O)ccc32)ccc1OCc1ccc(F)cc1.
What is the InChIKey of (4R)-2-amino-4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile?
The InChIKey is SVCZIMCBFFSULP-XMMPIXPASA-N. The full InChI is InChI=1S/C25H21FN2O4/c1-2-30-23-11-16(5-10-21(23)31-14-15-3-6-17(26)7-4-15)24-19-9-8-18(29)12-22(19)32-25(28)20(24)13-27/h3-12,24,29H,2,14,28H2,1H3/t24-/m1/s1.
What are the key properties of (4R)-2-amino-4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile?
(4R)-2-amino-4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile has a molecular weight of 432.45 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile is sourced from PubChem (CID 1084074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).